Model-Based Analysis for Kinetic and Equilibrium Investigations
Model-Based Analysis for Kinetic and Equilibrium Investigations
复制标题
基于模型的动力学和平衡研究分析
DOI：
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发表时间：
2006
期刊：
影响因子：
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通讯作者：
M. Maeder
中科院分区：
文献类型：
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作者：
Sarah Norman;M. Maeder
平衡和动力学数据通常可以用基于质量作用定律的化学模型来定量描述。在这种情况下，感兴趣的参数，如速率和平衡常数，以及根据数据的性质，也可以通过基于模型的适当数据集的分析来确定光谱信息。在这篇文章中，讨论了整个过程的基本方面，包括数据采集、浓度分布建模和实际拟合算法，这两种类型的调查都是相同的。还概述了最近的发展，如分析的全球化，并试图分析与行业相关的数据，纳入对非理想行为的修正。
Equilibrium and kinetic data usually can be described quantitatively by a chemical model that is based on the law of mass action. In such instances parameters of interest like rate and equilibrium constants and, depending on the nature of the data, also spectral information can be determined by model-based analysis of the appropriate data sets. In this contribution the essential aspects of the complete process are discussed, these include data acquisition, modelling of the concentration profiles and the actual fitting algorithms which are identical for both types of investigation. An overview of recent developments like globalisation of the analysis and attempts to analyse industrially relevant data incorporating corrections for non-ideal behaviour are also given.